Materials Data on Fe2CuH4(OF4)2 by Materials Project

Abstract

Fe2CuH4(OF4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CuO2F4 octahedra and corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Fe–F bond distances ranging from 1.93–1.99 Å. Cu2+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. Both Cu–O bond lengths are 1.95 Å. There are two shorter (1.93 Å) and two longer (2.54 Å) Cu–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe3+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.